Abstract
Interaction of nitrosonium cation with dihydrogen sulphide is analysed at the SCF level using Kitaura–Morokuma decomposition scheme. Equilibrium geometries, harmonic vibrational frequencies for the complex H2S ··· NO+ are calculated at the CCSD(T) level using cc-pvtz and aug-cc-pvtz basis set. Gas-phase thermodynamics of the complexation to H2S ··· NO+ is calculated for standard conditions as well as for conditions corresponding to the D-layer of the mesosphere. Thermodynamic stability of various isomers of NOH2S+ is also investigated. Structural features distinguishing model harmonic IR spectra (MBPT(2)/cc-pvtz) for these isomers are compared and discussed.
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